[(3,4-dimethoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 647090
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N(C(Cc1nccnc1)C)(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(9-15-11-18-7-8-19-15)20(2)12-14-5-6-16(21-3)17(10-14)22-4/h5-8,10-11,13H,9,12H2,1-4H3
• InChIKey: SCRIMSAPWNLMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (3,4-dimethoxybenzyl)methyl(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4433588
• LogD (pH = 7.4): 0.24279988
• Log P: 1.623488
• 摩尔折射率: 86.4219 cm^3
• 极化性: 33.819088 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.82
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7